MMsINC Database Search


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MMsINC code: MMs01235388

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C(C)C)c(C(OCC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C22H22N2O3S/c1-4-27-22(26)19-18(16-9-7-15(8-10-16)14(2)3)13-28-21(19)24-20(25)17-6-5-11-23-12-17/h5-14H,4H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.034 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.70142	SlogP: 5.3625	Reactive groups: 0

Topological Properties
Globularity: 0.0442986	Sterimol/B1: 2.42097	Sterimol/B2: 2.50409	Sterimol/B3: 4.79356
Sterimol/B4: 9.12343	Sterimol/L: 19.5642

Surface and Volume Properties
Accessible surface: 681.685	Positive charged surface: 419.102	Negative charged surface: 262.583	Volume: 376.125
Hydrophobic surface: 543.081	Hydrophilic surface: 138.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.